Bioresmethrin_CONF173_octanol

Title:	Bioresmethrin_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454476
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF173_octanol
O	-1.568959	1.728726	0.024953
O	-2.174850	-0.016416	-1.233118
O	2.223696	-0.074451	-1.555830
C	-4.722786	0.145913	0.602636
C	-3.857737	-1.000242	1.035733
C	-3.244817	0.377866	0.872745
C	-5.257579	0.151419	-0.808752
C	-5.680619	0.774604	1.586648
C	-3.957150	-1.596881	2.381474
C	-2.293590	0.639211	-0.224839
C	-3.952670	-2.904546	2.658868
C	-4.111687	-3.392445	4.066946
C	-3.829925	-3.979017	1.613740
C	-0.618268	2.149934	-0.964851
C	0.621669	1.330914	-0.944578
C	1.620944	1.283981	0.082446
C	1.045742	0.479531	-1.906324
C	2.567704	0.414174	-0.341561
C	3.854730	-0.052772	0.237476
C	5.038176	0.357183	-0.605724
C	5.485910	-0.456524	-1.642570
C	5.678347	1.573111	-0.383446
C	6.550728	-0.063123	-2.441836
C	6.746116	1.967224	-1.178130
C	7.184688	1.150220	-2.211599
H	-3.612417	-1.691179	0.235627
H	-3.032718	0.918673	1.788695
H	-6.246172	-0.312038	-0.825117
H	-5.370464	1.172083	-1.181201
H	-4.632291	-0.395395	-1.510704
H	-5.967054	1.773203	1.250489
H	-6.593336	0.180241	1.666931
H	-5.262630	0.877375	2.587213
H	-4.057285	-0.902826	3.210724
H	-3.240062	-3.971447	4.384526
H	-4.972360	-4.061621	4.154443
H	-4.249898	-2.575437	4.775450
H	-4.793980	-4.187260	1.141559
H	-3.486813	-4.915931	2.054663
H	-3.131805	-3.720035	0.817194
H	-0.400402	3.184582	-0.701624
H	-1.071715	2.148180	-1.957467
H	1.631150	1.833970	1.010826
H	0.632242	0.183595	-2.858094
H	3.838943	-1.140866	0.350330
H	3.941310	0.366241	1.240803
H	5.003201	-1.409623	-1.824755
H	5.340377	2.217380	0.420301
H	6.887112	-0.707545	-3.244325
H	7.237471	2.913241	-0.988261
H	8.017345	1.456462	-2.831945

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.435598
O1	C10	1.332115
O2	C10	1.208541
O3	C18	1.353346
O3	C17	1.348079
C4	C6	1.520248
C4	C7	1.509321
C4	C8	1.510290
C4	C5	1.499851
C5	C9	1.475425
C5	H26	1.085240
C5	C6	1.517042
C6	H27	1.084630
C6	C10	1.475745
C7	H29	1.092344
C7	H28	1.091960
C7	H30	1.087533
C8	H33	1.089223
C8	H31	1.091901
C8	H32	1.092138
C9	H34	1.086000
C9	C11	1.336770
C11	C12	1.498671
C11	C13	1.503944
C12	H35	1.093540
C12	H37	1.090221
C12	H36	1.093714
C13	H38	1.093491
C13	H40	1.090380
C13	H39	1.090847
C14	H41	1.089610
C14	H42	1.091285
C14	C15	1.486152
C15	C16	1.433712
C15	C17	1.352644
C16	H43	1.079111
C16	C18	1.353773
C17	H44	1.079086
C18	C19	1.486526
C19	H46	1.090749
C19	C20	1.509832
C19	H45	1.094045
C20	C21	1.391989
C20	C22	1.392016
C21	C23	1.388318
C21	H47	1.083788
C22	H48	1.084120
C22	C24	1.388156
C23	C25	1.388206
C23	H49	1.082785
C24	C25	1.388488
C24	H50	1.082787
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02608443Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75441808	Eh
Nuclear Repulsion	2029.28371866	Eh
Electronic Energy	-3109.03813674	Eh
One Electron Energy	-5498.04997000	Eh
Two Electron Energy	2389.01183325	Eh
Potential Energy	-2154.61022941	Eh
Kinetic Energy	1074.85581133	Eh
Virial Ratio	2.00455745
Dispersion correction	-0.021492488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.36631	26.13194	-0.23437
y	-10.62069	11.10367	0.48297
z	13.25866	-12.30977	0.94889
μ [Debye]			2.77112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75441808	Eh
Final Single Point Energy	-1079.77591057
CPCM Dielectric	-0.02608443	Eh
Nuclear Repulsion	2029.28371866	Eh
Dispersion correction	-0.021492488	Eh

Report data

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